Crystallography Open Database

Information card for entry 2104113

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Structure parameters

Chemical name	bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate
Formula	C66 H92 N2 O8
Calculated formula	C66 H92 N2 O8
SMILES	C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)OC(=O)c1ccc(cc1)C(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C.n1ccccc1.n1ccccc1
Title of publication	Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments
Authors of publication	Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	3
Pages of publication	383 - 392
a	12.8559 ± 0.0006 Å
b	13.5462 ± 0.0007 Å
c	17.4215 ± 0.0009 Å
α	75.39 ± 0.004°
β	83.254 ± 0.004°
γ	82.771 ± 0.004°
Cell volume	2900.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1391
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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